Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief builds the input structure for cp2k
10 : !> \par History
11 : !> 06.2004 created [fawzi]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k
15 : USE cp_dbcsr_api, ONLY: dbcsr_test_binary_io,&
16 : dbcsr_test_mm,&
17 : dbcsr_type_complex_8,&
18 : dbcsr_type_real_8
19 : USE cp_eri_mme_interface, ONLY: create_eri_mme_test_section
20 : USE cp_output_handling, ONLY: add_last_numeric,&
21 : cp_print_key_section_create,&
22 : low_print_level,&
23 : medium_print_level,&
24 : silent_print_level
25 : USE input_constants, ONLY: &
26 : do_diag_syevd, do_diag_syevx, do_mat_random, do_mat_read, do_pwgrid_ns_fullspace, &
27 : do_pwgrid_ns_halfspace, do_pwgrid_spherical, ehrenfest, numerical
28 : USE input_cp2k_atom, ONLY: create_atom_section
29 : USE input_cp2k_force_eval, ONLY: create_force_eval_section
30 : USE input_cp2k_global, ONLY: create_global_section
31 : USE input_cp2k_motion, ONLY: create_motion_section
32 : USE input_cp2k_negf, ONLY: create_negf_section
33 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
34 : USE input_cp2k_vib, ONLY: create_vib_section
35 : USE input_keyword_types, ONLY: keyword_create,&
36 : keyword_release,&
37 : keyword_type
38 : USE input_optimize_basis, ONLY: create_optimize_basis_section
39 : USE input_optimize_input, ONLY: create_optimize_input_section
40 : USE input_section_types, ONLY: section_add_keyword,&
41 : section_add_subsection,&
42 : section_create,&
43 : section_release,&
44 : section_type
45 : USE input_val_types, ONLY: char_t,&
46 : integer_t,&
47 : lchar_t,&
48 : logical_t
49 : USE kinds, ONLY: dp
50 : USE pw_grids, ONLY: do_pw_grid_blocked_false,&
51 : do_pw_grid_blocked_free,&
52 : do_pw_grid_blocked_true
53 : USE shg_integrals_test, ONLY: create_shg_integrals_test_section
54 : USE string_utilities, ONLY: newline,&
55 : s2a
56 : USE swarm_input, ONLY: create_swarm_section
57 : #include "../base/base_uses.f90"
58 :
59 : IMPLICIT NONE
60 : PRIVATE
61 :
62 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
63 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k'
64 :
65 : PUBLIC :: create_cp2k_root_section
66 :
67 : CONTAINS
68 :
69 : ! **************************************************************************************************
70 : !> \brief creates the input structure of the file used by cp2k
71 : !> \param root_section the input structure to be created
72 : !> \author fawzi
73 : ! **************************************************************************************************
74 9174 : SUBROUTINE create_cp2k_root_section(root_section)
75 : TYPE(section_type), POINTER :: root_section
76 :
77 : CHARACTER(len=*), PARAMETER :: routineN = 'create_cp2k_root_section'
78 :
79 : INTEGER :: handle
80 : TYPE(section_type), POINTER :: section
81 :
82 9174 : CALL timeset(routineN, handle)
83 :
84 9174 : CPASSERT(.NOT. ASSOCIATED(root_section))
85 : CALL section_create(root_section, __LOCATION__, name="__ROOT__", &
86 : description="input file of cp2k", n_keywords=0, n_subsections=10, &
87 9174 : repeats=.FALSE.)
88 9174 : NULLIFY (section)
89 :
90 9174 : CALL create_global_section(section)
91 9174 : CALL section_add_subsection(root_section, section)
92 9174 : CALL section_release(section)
93 :
94 9174 : CALL create_test_section(section)
95 9174 : CALL section_add_subsection(root_section, section)
96 9174 : CALL section_release(section)
97 :
98 9174 : CALL create_debug_section(section)
99 9174 : CALL section_add_subsection(root_section, section)
100 9174 : CALL section_release(section)
101 :
102 9174 : CALL create_motion_section(section)
103 9174 : CALL section_add_subsection(root_section, section)
104 9174 : CALL section_release(section)
105 :
106 9174 : CALL create_multi_force_section(section)
107 9174 : CALL section_add_subsection(root_section, section)
108 9174 : CALL section_release(section)
109 :
110 9174 : CALL create_force_eval_section(section)
111 9174 : CALL section_add_subsection(root_section, section)
112 9174 : CALL section_release(section)
113 :
114 9174 : CALL create_farming_section(section)
115 9174 : CALL section_add_subsection(root_section, section)
116 9174 : CALL section_release(section)
117 :
118 9174 : CALL create_optimize_input_section(section)
119 9174 : CALL section_add_subsection(root_section, section)
120 9174 : CALL section_release(section)
121 :
122 9174 : CALL create_optimize_basis_section(section)
123 9174 : CALL section_add_subsection(root_section, section)
124 9174 : CALL section_release(section)
125 :
126 9174 : CALL create_swarm_section(section)
127 9174 : CALL section_add_subsection(root_section, section)
128 9174 : CALL section_release(section)
129 :
130 9174 : CALL create_ext_restart_section(section)
131 9174 : CALL section_add_subsection(root_section, section)
132 9174 : CALL section_release(section)
133 :
134 9174 : CALL create_vib_section(section)
135 9174 : CALL section_add_subsection(root_section, section)
136 9174 : CALL section_release(section)
137 :
138 9174 : CALL create_negf_section(section)
139 9174 : CALL section_add_subsection(root_section, section)
140 9174 : CALL section_release(section)
141 :
142 9174 : CALL create_atom_section(section)
143 9174 : CALL section_add_subsection(root_section, section)
144 9174 : CALL section_release(section)
145 9174 : CALL timestop(handle)
146 :
147 9174 : END SUBROUTINE create_cp2k_root_section
148 :
149 : ! **************************************************************************************************
150 : !> \brief section with the tests of the libraries or external code that cp2k uses
151 : !> \param section the section to be created
152 : !> \author fawzi
153 : ! **************************************************************************************************
154 9174 : SUBROUTINE create_test_section(section)
155 : TYPE(section_type), POINTER :: section
156 :
157 : TYPE(keyword_type), POINTER :: keyword
158 : TYPE(section_type), POINTER :: print_key, subsection
159 :
160 : CALL section_create(section, __LOCATION__, name="TEST", &
161 : description="Tests to perform on the supported libraries.", &
162 9174 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
163 :
164 9174 : NULLIFY (keyword, print_key)
165 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY", &
166 : description="Set the maximum amount of memory allocated for a given test (in bytes)", &
167 9174 : usage="MEMORY <REAL>", default_r_val=256.e6_dp)
168 9174 : CALL section_add_keyword(section, keyword)
169 9174 : CALL keyword_release(keyword)
170 :
171 : CALL keyword_create(keyword, __LOCATION__, name="COPY", &
172 : description="Tests the performance to copy two vectors. "// &
173 : "The results of these tests allow to determine the size of the cache "// &
174 : "of the CPU. This can be used to optimize the performance of the "// &
175 : "FFTSG library. Tests are repeated the given number of times.", &
176 9174 : usage="copy 10", default_i_val=0)
177 9174 : CALL section_add_keyword(section, keyword)
178 9174 : CALL keyword_release(keyword)
179 :
180 : CALL keyword_create(keyword, __LOCATION__, name="MATMUL", &
181 : description="Tests the performance of different kinds of matrix matrix "// &
182 : "multiply kernels for the F95 INTRINSIC matmul. Matrices up to 2**N+1 will be tested. ", &
183 9174 : usage="matmul 10", default_i_val=0)
184 9174 : CALL section_add_keyword(section, keyword)
185 9174 : CALL keyword_release(keyword)
186 :
187 : CALL keyword_create(keyword, __LOCATION__, name="DGEMM", &
188 : description="Tests the performance of different kinds of matrix matrix "// &
189 : "multiply kernels for the BLAS INTRINSIC DGEMM. Matrices up to 2**N+1 will be tested. ", &
190 9174 : usage="DGEMM 10", default_i_val=0)
191 9174 : CALL section_add_keyword(section, keyword)
192 9174 : CALL keyword_release(keyword)
193 :
194 : CALL keyword_create(keyword, __LOCATION__, name="FFT", &
195 : description="Tests the performance of all available FFT libraries for "// &
196 : "3D FFTs Tests are repeated the given number of times.", &
197 9174 : usage="fft 10", default_i_val=0)
198 9174 : CALL section_add_keyword(section, keyword)
199 9174 : CALL keyword_release(keyword)
200 :
201 : CALL keyword_create(keyword, __LOCATION__, name="ERI", &
202 : description="Tests the performance and correctness of ERI libraries ", &
203 9174 : usage="eri 1", default_i_val=0)
204 9174 : CALL section_add_keyword(section, keyword)
205 9174 : CALL keyword_release(keyword)
206 :
207 : CALL keyword_create(keyword, __LOCATION__, name="CLEBSCH_GORDON", variants=(/"CLEBSCH"/), &
208 : description="Tests the Clebsch-Gordon Coefficients. "// &
209 : "Tests are repeated the given number of times.", &
210 18348 : usage="clebsch_gordon 10", default_i_val=0)
211 :
212 9174 : CALL section_add_keyword(section, keyword)
213 9174 : CALL keyword_release(keyword)
214 :
215 : CALL keyword_create(keyword, __LOCATION__, name="MPI", &
216 : description="Tests mpi, quickly adapted benchmark code, "// &
217 : "will ONLY work on an even number of CPUs. comm is the relevant, "// &
218 : "initialized communicator. This test will produce messages "// &
219 : "of the size 8*10**requested_size, where requested_size is the value "// &
220 : "given to this keyword", &
221 9174 : usage="mpi 6", default_i_val=0)
222 :
223 9174 : CALL section_add_keyword(section, keyword)
224 9174 : CALL keyword_release(keyword)
225 :
226 : CALL keyword_create(keyword, __LOCATION__, name="MINIMAX", &
227 : description="Tests validity of minimax coefficients for approximating 1/x "// &
228 : "as a sum of exponentials. "// &
229 : "Checks numerical error against tabulated error, testing "// &
230 : "the given number of different Rc values.", &
231 9174 : usage="MINIMAX 1000", default_i_val=0)
232 9174 : CALL section_add_keyword(section, keyword)
233 9174 : CALL keyword_release(keyword)
234 :
235 : CALL keyword_create(keyword, __LOCATION__, name="LEAST_SQ_FT", &
236 : description="Tests accuracy of the integration weights gamma_ik from Kaltak, "// &
237 : "Klimes, Kresse, JCTC 10, 2498 (2014), Eq. 30. Printed is the L1-error (=minimax "// &
238 : "error for a given range and a given number of grid points. The input parameter is "// &
239 : "the given number of different Rc values.", &
240 9174 : usage="MINIMAX 1000", default_i_val=0)
241 9174 : CALL section_add_keyword(section, keyword)
242 9174 : CALL keyword_release(keyword)
243 :
244 : CALL cp_print_key_section_create( &
245 : print_key, __LOCATION__, "GRID_INFORMATION", &
246 : description="Controls the printing of information regarding the PW and RS grid structures"// &
247 : " (ONLY for TEST run).", &
248 9174 : print_level=medium_print_level, filename="__STD_OUT__")
249 9174 : CALL section_add_subsection(section, print_key)
250 9174 : CALL section_release(print_key)
251 :
252 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
253 : description="Controls the printing of the test output", &
254 9174 : print_level=silent_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
255 9174 : CALL section_add_subsection(section, print_key)
256 9174 : CALL section_release(print_key)
257 :
258 9174 : NULLIFY (subsection)
259 9174 : CALL create_rs_pw_transfer_section(subsection)
260 9174 : CALL section_add_subsection(section, subsection)
261 9174 : CALL section_release(subsection)
262 :
263 9174 : CALL create_eigensolver_section(subsection)
264 9174 : CALL section_add_subsection(section, subsection)
265 9174 : CALL section_release(subsection)
266 :
267 9174 : CALL create_pw_transfer_section(subsection)
268 9174 : CALL section_add_subsection(section, subsection)
269 9174 : CALL section_release(subsection)
270 :
271 9174 : CALL create_cp_fm_gemm_section(subsection)
272 9174 : CALL section_add_subsection(section, subsection)
273 9174 : CALL section_release(subsection)
274 :
275 9174 : CALL create_cp_dbcsr_section(subsection)
276 9174 : CALL section_add_subsection(section, subsection)
277 9174 : CALL section_release(subsection)
278 :
279 9174 : CALL create_dbm_section(subsection)
280 9174 : CALL section_add_subsection(section, subsection)
281 9174 : CALL section_release(subsection)
282 :
283 9174 : CALL create_eri_mme_test_section(subsection)
284 9174 : CALL section_add_subsection(section, subsection)
285 9174 : CALL section_release(subsection)
286 :
287 9174 : CALL create_shg_integrals_test_section(subsection)
288 9174 : CALL section_add_subsection(section, subsection)
289 9174 : CALL section_release(subsection)
290 :
291 9174 : END SUBROUTINE create_test_section
292 :
293 : ! **************************************************************************************************
294 : !> \brief section to setup debugging parameter
295 : !> \param section the section to be created
296 : !> \author teo
297 : ! **************************************************************************************************
298 9174 : SUBROUTINE create_debug_section(section)
299 : TYPE(section_type), POINTER :: section
300 :
301 : TYPE(keyword_type), POINTER :: keyword
302 : TYPE(section_type), POINTER :: print_key
303 :
304 : CALL section_create(section, __LOCATION__, name="DEBUG", &
305 : description="Section to setup parameters for debug runs.", &
306 9174 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
307 :
308 9174 : NULLIFY (keyword, print_key)
309 :
310 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_FORCES", &
311 : description="Activates the debugging of the atomic forces", &
312 : usage="DEBUG_FORCES {LOGICAL}", default_l_val=.TRUE., &
313 9174 : lone_keyword_l_val=.TRUE.)
314 9174 : CALL section_add_keyword(section, keyword)
315 9174 : CALL keyword_release(keyword)
316 :
317 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_STRESS_TENSOR", &
318 : description="Activates the debugging of the stress tensor", &
319 : usage="DEBUG_STRESS_TENSOR {LOGICAL}", default_l_val=.TRUE., &
320 9174 : lone_keyword_l_val=.TRUE.)
321 9174 : CALL section_add_keyword(section, keyword)
322 9174 : CALL keyword_release(keyword)
323 :
324 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_DIPOLE", &
325 : description="Activates the debugging of the dipole moment", &
326 : usage="DEBUG_DIPOLE {LOGICAL}", default_l_val=.FALSE., &
327 9174 : lone_keyword_l_val=.TRUE.)
328 9174 : CALL section_add_keyword(section, keyword)
329 9174 : CALL keyword_release(keyword)
330 :
331 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_POLARIZABILITY", &
332 : description="Activates the debugging of the polarizability", &
333 : usage="DEBUG_POLARIZABILITY {LOGICAL}", default_l_val=.FALSE., &
334 9174 : lone_keyword_l_val=.TRUE.)
335 9174 : CALL section_add_keyword(section, keyword)
336 9174 : CALL keyword_release(keyword)
337 :
338 : CALL keyword_create(keyword, __LOCATION__, name="DX", &
339 : description="Increment for the calculation of the numerical derivatives", &
340 9174 : usage="DX {REAL}", default_r_val=0.001_dp)
341 9174 : CALL section_add_keyword(section, keyword)
342 9174 : CALL keyword_release(keyword)
343 :
344 : CALL keyword_create(keyword, __LOCATION__, name="DE", &
345 : description="Increment for the calculation of the numerical electric field derivatives", &
346 9174 : usage="DE {REAL}", default_r_val=0.0001_dp)
347 9174 : CALL section_add_keyword(section, keyword)
348 9174 : CALL keyword_release(keyword)
349 :
350 : CALL keyword_create(keyword, __LOCATION__, name="MAX_RELATIVE_ERROR", &
351 : description="The maximum relative error that will be "// &
352 : "flagged [in percent]. ", &
353 9174 : usage="MAX_RELATIVE_ERROR {REAL}", default_r_val=0.2_dp)
354 9174 : CALL section_add_keyword(section, keyword)
355 9174 : CALL keyword_release(keyword)
356 :
357 : CALL keyword_create(keyword, __LOCATION__, name="EPS_NO_ERROR_CHECK", &
358 : description="The mismatch between the numerical and the "// &
359 : "analytical value is not checked for analytical "// &
360 : "values smaller than this threshold value", &
361 9174 : usage="EPS_NO_ERROR_CHECK {REAL}", default_r_val=1.0E-5_dp)
362 9174 : CALL section_add_keyword(section, keyword)
363 9174 : CALL keyword_release(keyword)
364 :
365 : CALL keyword_create(keyword, __LOCATION__, name="STOP_ON_MISMATCH", &
366 : description="Stop the debug run when a mismatch between the numerical and "// &
367 : "the analytical value is detected", &
368 : usage="STOP_ON_MISMATCH {LOGICAL}", default_l_val=.TRUE., &
369 9174 : lone_keyword_l_val=.TRUE.)
370 9174 : CALL section_add_keyword(section, keyword)
371 9174 : CALL keyword_release(keyword)
372 :
373 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_DIPOLE_DIRS", &
374 : description="Dipole coordinates to be checked", &
375 : usage="CHECK_DIPOLE_DIRS XZ", type_of_var=char_t, &
376 9174 : default_c_val="XYZ")
377 9174 : CALL section_add_keyword(section, keyword)
378 9174 : CALL keyword_release(keyword)
379 :
380 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_ATOM_FORCE", &
381 : description="Atom force directions to be checked [atom_number coordinates]", &
382 : usage="CHECK_ATOM_FORCE 1 XZ", &
383 9174 : type_of_var=char_t, n_var=2, repeats=.TRUE.)
384 9174 : CALL section_add_keyword(section, keyword)
385 9174 : CALL keyword_release(keyword)
386 :
387 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
388 : description="Controls the printing of the DEBUG specific output", &
389 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
390 9174 : CALL section_add_subsection(section, print_key)
391 9174 : CALL section_release(print_key)
392 :
393 9174 : END SUBROUTINE create_debug_section
394 :
395 : ! **************************************************************************************************
396 : !> \brief creates the multiple force_eval section
397 : !> \param section the section to be created
398 : !> \author fawzi
399 : ! **************************************************************************************************
400 9174 : SUBROUTINE create_multi_force_section(section)
401 : TYPE(section_type), POINTER :: section
402 :
403 : TYPE(keyword_type), POINTER :: keyword
404 :
405 9174 : CPASSERT(.NOT. ASSOCIATED(section))
406 : CALL section_create(section, __LOCATION__, name="MULTIPLE_FORCE_EVALS", &
407 : description="Describes how to handle multiple force_evals.", &
408 9174 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
409 :
410 9174 : NULLIFY (keyword)
411 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_EVAL_ORDER", &
412 : description='Specify the orders of the different force_eval. When using a MIXED force_eval'// &
413 : " this does not need to be specified in this list, because it that takes into account only the real"// &
414 : " energy contributions", &
415 : usage="FORCE_EVAL_ORDER <INTEGER> .. <INTEGER>", type_of_var=integer_t, n_var=-1, &
416 9174 : default_i_vals=(/1/))
417 9174 : CALL section_add_keyword(section, keyword)
418 9174 : CALL keyword_release(keyword)
419 :
420 : CALL keyword_create(keyword, __LOCATION__, name="MULTIPLE_SUBSYS", &
421 : description="Specify if force_eval have different subsys. In case they share the same subsys,"// &
422 : " it needs to be specified only in the MIXED force_eval (if using MIXED) or"// &
423 : " in the force_eval corresponding to first force_eval of the previous order (when not using MIXED).", &
424 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
425 9174 : CALL section_add_keyword(section, keyword)
426 9174 : CALL keyword_release(keyword)
427 :
428 9174 : END SUBROUTINE create_multi_force_section
429 :
430 : ! **************************************************************************************************
431 : !> \brief Creates the exteranal restart section
432 : !> \param section the section to create
433 : !> \author fawzi
434 : ! **************************************************************************************************
435 9174 : SUBROUTINE create_ext_restart_section(section)
436 : TYPE(section_type), POINTER :: section
437 :
438 : TYPE(keyword_type), POINTER :: keyword
439 :
440 9174 : CPASSERT(.NOT. ASSOCIATED(section))
441 : CALL section_create(section, __LOCATION__, name="EXT_RESTART", &
442 : description="Section for external restart, specifies an external "// &
443 : "input file where to take positions, etc. "// &
444 : "By default they are all set to TRUE", &
445 9174 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
446 9174 : NULLIFY (keyword)
447 :
448 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_FILE_NAME", variants=(/"EXTERNAL_FILE"/), &
449 : description="Specifies the name of restart file (or any other input file)"// &
450 : " to be read. Only fields relevant to a restart will be used"// &
451 : " (unless switched off with the keywords in this section)", &
452 18348 : default_lc_val=" ")
453 9174 : CALL section_add_keyword(section, keyword)
454 9174 : CALL keyword_release(keyword)
455 :
456 : CALL keyword_create(keyword, __LOCATION__, name="BINARY_RESTART_FILE_NAME", &
457 : variants=(/"BINARY_RESTART_FILE"/), &
458 : description="Specifies the name of an additional restart file "// &
459 : "from which selected input sections are read in binary format "// &
460 : "(see SPLIT_RESTART_FILE).", &
461 18348 : default_lc_val="")
462 9174 : CALL section_add_keyword(section, keyword)
463 9174 : CALL keyword_release(keyword)
464 :
465 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_DEFAULT", &
466 : description="This keyword controls the default value for all possible"// &
467 : " restartable keywords, unless explicitly defined. For example setting"// &
468 : " this keyword to .FALSE. does not restart any quantity. If, at the"// &
469 : " same time, one keyword is set to .TRUE. only that quantity will be"// &
470 9174 : " restarted.", default_l_val=.TRUE.)
471 9174 : CALL section_add_keyword(section, keyword)
472 9174 : CALL keyword_release(keyword)
473 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_COUNTERS", &
474 : description="Restarts the counters in MD schemes and optimization STEP", &
475 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
476 9174 : CALL section_add_keyword(section, keyword)
477 9174 : CALL keyword_release(keyword)
478 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_POS", &
479 : description="Takes the positions from the external file", &
480 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
481 9174 : CALL section_add_keyword(section, keyword)
482 9174 : CALL keyword_release(keyword)
483 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_VEL", &
484 : description="Takes the velocities from the external file", &
485 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
486 9174 : CALL section_add_keyword(section, keyword)
487 9174 : CALL keyword_release(keyword)
488 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_RANDOMG", &
489 : description="Restarts the random number generator from the external file", &
490 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
491 9174 : CALL section_add_keyword(section, keyword)
492 9174 : CALL keyword_release(keyword)
493 :
494 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_SHELL_POS", &
495 : description="Takes the positions of the shells from the external file (only if shell-model)", &
496 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
497 9174 : CALL section_add_keyword(section, keyword)
498 9174 : CALL keyword_release(keyword)
499 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_CORE_POS", &
500 : description="Takes the positions of the cores from the external file (only if shell-model)", &
501 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
502 9174 : CALL section_add_keyword(section, keyword)
503 9174 : CALL keyword_release(keyword)
504 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_OPTIMIZE_INPUT_VARIABLES", &
505 : description="Restart with the optimize input variables", &
506 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
507 9174 : CALL section_add_keyword(section, keyword)
508 9174 : CALL keyword_release(keyword)
509 :
510 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_SHELL_VELOCITY", &
511 : description="Takes the velocities of the shells from the external file (only if shell-model)", &
512 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
513 9174 : CALL section_add_keyword(section, keyword)
514 9174 : CALL keyword_release(keyword)
515 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_CORE_VELOCITY", &
516 : description="Takes the velocities of the shells from the external file (only if shell-model)", &
517 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
518 9174 : CALL section_add_keyword(section, keyword)
519 9174 : CALL keyword_release(keyword)
520 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_BAROSTAT", &
521 : description="Restarts the barostat from the external file", &
522 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
523 9174 : CALL section_add_keyword(section, keyword)
524 9174 : CALL keyword_release(keyword)
525 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_BAROSTAT_THERMOSTAT", &
526 : description="Restarts the barostat thermostat from the external file", &
527 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
528 9174 : CALL section_add_keyword(section, keyword)
529 9174 : CALL keyword_release(keyword)
530 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_SHELL_THERMOSTAT", &
531 : description="Restarts the shell thermostat from the external file", &
532 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
533 9174 : CALL section_add_keyword(section, keyword)
534 9174 : CALL keyword_release(keyword)
535 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_THERMOSTAT", &
536 : description="Restarts the nose thermostats of the particles "// &
537 : "from the EXTERNAL file", &
538 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
539 9174 : CALL section_add_keyword(section, keyword)
540 9174 : CALL keyword_release(keyword)
541 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_TEMPERATURE_ANNEALING", &
542 : description="Restarts external temperature when using TEMPERATURE_ANNEALING.", &
543 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
544 9174 : CALL section_add_keyword(section, keyword)
545 9174 : CALL keyword_release(keyword)
546 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_CELL", &
547 : description="Restarts the cell (and cell_ref) "// &
548 : "from the EXTERNAL file", &
549 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
550 9174 : CALL section_add_keyword(section, keyword)
551 9174 : CALL keyword_release(keyword)
552 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_METADYNAMICS", &
553 : description="Restarts hills from a previous metadynamics run "// &
554 : "from the EXTERNAL file", &
555 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
556 9174 : CALL section_add_keyword(section, keyword)
557 9174 : CALL keyword_release(keyword)
558 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_WALKERS", &
559 : description="Restarts walkers informations from a previous metadynamics run "// &
560 : "from the EXTERNAL file", &
561 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
562 9174 : CALL section_add_keyword(section, keyword)
563 9174 : CALL keyword_release(keyword)
564 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_BAND", &
565 : description="Restarts positions and velocities of the Band.", &
566 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
567 9174 : CALL section_add_keyword(section, keyword)
568 9174 : CALL keyword_release(keyword)
569 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_QMMM", &
570 : description="Restarts the following specific QMMM info: translation vectors.", &
571 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
572 9174 : CALL section_add_keyword(section, keyword)
573 9174 : CALL keyword_release(keyword)
574 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_CONSTRAINT", &
575 : description="Restarts constraint section. It's necessary when doing restraint"// &
576 : " calculation to have a perfect energy conservation. For constraints only its"// &
577 : " use is optional.", &
578 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
579 9174 : CALL section_add_keyword(section, keyword)
580 9174 : CALL keyword_release(keyword)
581 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_BSSE", &
582 : description="Restarts information for BSSE calculations.", &
583 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
584 9174 : CALL section_add_keyword(section, keyword)
585 9174 : CALL keyword_release(keyword)
586 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_DIMER", &
587 : description="Restarts information for DIMER geometry optimizations.", &
588 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
589 9174 : CALL section_add_keyword(section, keyword)
590 9174 : CALL keyword_release(keyword)
591 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_AVERAGES", &
592 : description="Restarts information for AVERAGES.", &
593 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
594 9174 : CALL section_add_keyword(section, keyword)
595 9174 : CALL keyword_release(keyword)
596 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_RTP", &
597 : description="Restarts information for REAL TIME PROPAGATION and EHRENFEST DYNAMICS.", &
598 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
599 9174 : CALL section_add_keyword(section, keyword)
600 9174 : CALL keyword_release(keyword)
601 : CALL keyword_create(keyword, __LOCATION__, name="CUSTOM_PATH", &
602 : description="Restarts the given path from the EXTERNAL file. Allows a major flexibility for restarts.", &
603 9174 : type_of_var=char_t, repeats=.TRUE.)
604 9174 : CALL section_add_keyword(section, keyword)
605 9174 : CALL keyword_release(keyword)
606 :
607 : ! PIMD
608 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_PINT_POS", &
609 : description="Restart bead positions from PINT%BEADS%COORD.", &
610 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
611 9174 : CALL section_add_keyword(section, keyword)
612 9174 : CALL keyword_release(keyword)
613 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_PINT_VEL", &
614 : description="Restart bead velocities from PINT%BEADS%VELOCITY.", &
615 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
616 9174 : CALL section_add_keyword(section, keyword)
617 9174 : CALL keyword_release(keyword)
618 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_PINT_NOSE", &
619 : description="Restart Nose thermostat for beads from PINT%NOSE.", &
620 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
621 9174 : CALL section_add_keyword(section, keyword)
622 9174 : CALL keyword_release(keyword)
623 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_PINT_GLE", &
624 : description="Restart GLE thermostat for beads from PINT%GLE.", &
625 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
626 9174 : CALL section_add_keyword(section, keyword)
627 9174 : CALL keyword_release(keyword)
628 :
629 : ! PIMC
630 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_HELIUM_POS", &
631 : description="Restart helium positions from PINT%HELIUM%COORD.", &
632 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
633 9174 : CALL section_add_keyword(section, keyword)
634 9174 : CALL keyword_release(keyword)
635 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_HELIUM_PERMUTATION", &
636 : description="Restart helium permutation state from PINT%HELIUM%PERM.", &
637 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
638 9174 : CALL section_add_keyword(section, keyword)
639 9174 : CALL keyword_release(keyword)
640 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_HELIUM_FORCE", &
641 : description="Restart helium forces exerted on the solute from PINT%HELIUM%FORCE.", &
642 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
643 9174 : CALL section_add_keyword(section, keyword)
644 9174 : CALL keyword_release(keyword)
645 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_HELIUM_RNG", &
646 : description="Restarts helium random number generators from PINT%HELIUM%RNG_STATE.", &
647 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE.)
648 9174 : CALL section_add_keyword(section, keyword)
649 9174 : CALL keyword_release(keyword)
650 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_HELIUM_DENSITIES", &
651 : description="Restarts helium density distributions from PINT%HELIUM%RHO.", &
652 : type_of_var=logical_t, lone_keyword_l_val=.TRUE., &
653 9174 : default_l_val=.FALSE.)
654 9174 : CALL section_add_keyword(section, keyword)
655 9174 : CALL keyword_release(keyword)
656 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_HELIUM_AVERAGES", &
657 : description="Restarts average properties from PINT%HELIUM%AVERAGES.", &
658 9174 : type_of_var=logical_t, lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
659 9174 : CALL section_add_keyword(section, keyword)
660 9174 : CALL keyword_release(keyword)
661 :
662 9174 : END SUBROUTINE create_ext_restart_section
663 :
664 : ! **************************************************************************************************
665 : !> \brief creates the farming section
666 : !> \param section the section to create
667 : !> \author fawzi
668 : ! **************************************************************************************************
669 9174 : SUBROUTINE create_farming_section(section)
670 : TYPE(section_type), POINTER :: section
671 :
672 : TYPE(keyword_type), POINTER :: keyword
673 : TYPE(section_type), POINTER :: print_key, sub_section
674 :
675 9174 : CPASSERT(.NOT. ASSOCIATED(section))
676 : CALL section_create(section, __LOCATION__, name="farming", &
677 : description="Describes a farming job, in which multiple inputs are executed."//newline// &
678 : "The RUN_TYPE in the global section has to be set to NONE for FARMING."//newline// &
679 : "The different groups are executed in parallel. The jobs inside the same groups in series.", &
680 9174 : repeats=.FALSE.)
681 9174 : NULLIFY (keyword, print_key)
682 :
683 : CALL keyword_create( &
684 : keyword, __LOCATION__, name="CAPTAIN_MINION", &
685 : description="If a captain/minion setup should be employed, in which one process (captain) is used to distribute the tasks. "// &
686 : "This is most useful to load-balance if not all jobs have the same length, "// &
687 : "and a lot of CPUs/groups are available.", &
688 9174 : usage="CAPTAIN_MINION", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
689 9174 : CALL section_add_keyword(section, keyword)
690 9174 : CALL keyword_release(keyword)
691 :
692 : CALL keyword_create(keyword, __LOCATION__, name="NGROUPS", variants=(/"NGROUP"/), &
693 : description="Gives the preferred number of working groups.", &
694 18348 : usage="ngroups 4", type_of_var=integer_t)
695 9174 : CALL section_add_keyword(section, keyword)
696 9174 : CALL keyword_release(keyword)
697 :
698 : CALL keyword_create(keyword, __LOCATION__, name="GROUP_SIZE", &
699 : description="Gives the preferred size of a working group, "// &
700 : "groups will always be equal or larger than this size.", &
701 9174 : usage="group_size 2", default_i_val=8)
702 9174 : CALL section_add_keyword(section, keyword)
703 9174 : CALL keyword_release(keyword)
704 :
705 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
706 : description="Stride to be used when building working groups from the parent MPI comm. "// &
707 : "Can be used to layout minion groups over nodes in advanced ways (1 rank per node / 2 groups per node).", &
708 9174 : usage="STRIDE 2", default_i_val=1)
709 9174 : CALL section_add_keyword(section, keyword)
710 9174 : CALL keyword_release(keyword)
711 :
712 : CALL keyword_create(keyword, __LOCATION__, name="GROUP_PARTITION", &
713 : description="gives the exact number of processors for each group.", &
714 9174 : usage="group_partition 2 2 4 2 4 ", type_of_var=integer_t, n_var=-1)
715 9174 : CALL section_add_keyword(section, keyword)
716 9174 : CALL keyword_release(keyword)
717 :
718 : CALL keyword_create(keyword, __LOCATION__, name="MAX_JOBS_PER_GROUP", &
719 : variants=(/"MAX_JOBS"/), &
720 : description="maximum number of jobs executed per group", &
721 18348 : usage="max_step 4", default_i_val=65535)
722 9174 : CALL section_add_keyword(section, keyword)
723 9174 : CALL keyword_release(keyword)
724 :
725 : CALL keyword_create( &
726 : keyword, __LOCATION__, name="CYCLE", &
727 : description="If farming should process all jobs in a cyclic way, stopping only if MAX_JOBS_PER_GROUP is exceeded.", &
728 9174 : usage="CYCLE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
729 9174 : CALL section_add_keyword(section, keyword)
730 9174 : CALL keyword_release(keyword)
731 :
732 : CALL keyword_create( &
733 : keyword, __LOCATION__, name="WAIT_TIME", &
734 : description="Time to wait [s] for a new task if no task is currently available, make this zero if no clock is available", &
735 9174 : usage="WAIT_TIME 0.1", default_r_val=0.5_dp)
736 9174 : CALL section_add_keyword(section, keyword)
737 9174 : CALL keyword_release(keyword)
738 :
739 9174 : NULLIFY (sub_section)
740 : CALL section_create(sub_section, __LOCATION__, name="JOB", &
741 : description="description of the jobs to be executed", &
742 9174 : repeats=.TRUE.)
743 :
744 : CALL keyword_create(keyword, __LOCATION__, name="DIRECTORY", &
745 : description="the directory in which the job should be executed", &
746 : usage="DIRECTORY /my/path", &
747 9174 : default_lc_val=".")
748 9174 : CALL section_add_keyword(sub_section, keyword)
749 9174 : CALL keyword_release(keyword)
750 :
751 : CALL keyword_create(keyword, __LOCATION__, name="INPUT_FILE_NAME", &
752 : description="the filename of the input file", &
753 : usage="INPUT_FILE_NAME my_input.inp", &
754 9174 : default_lc_val="input.inp")
755 9174 : CALL section_add_keyword(sub_section, keyword)
756 9174 : CALL keyword_release(keyword)
757 :
758 : CALL keyword_create( &
759 : keyword, __LOCATION__, name="OUTPUT_FILE_NAME", &
760 : description="the filename of the output file, if not specified will use the project name in the &GLOBAL section.", &
761 : usage="OUTPUT_FILE_NAME my_input.inp", &
762 9174 : default_lc_val="")
763 9174 : CALL section_add_keyword(sub_section, keyword)
764 9174 : CALL keyword_release(keyword)
765 :
766 : CALL keyword_create(keyword, __LOCATION__, name="JOB_ID", &
767 : description="An ID used to indentify a job in DEPENDENCIES. "// &
768 : "JOB_IDs do not need to be unique, dependencies will be on all jobs with a given ID. "// &
769 : "If no JOB_ID is given, the index of the &JOB section in the input file will be used.", &
770 9174 : usage="JOB_ID 13", type_of_var=integer_t)
771 9174 : CALL section_add_keyword(sub_section, keyword)
772 9174 : CALL keyword_release(keyword)
773 :
774 : CALL keyword_create( &
775 : keyword, __LOCATION__, name="DEPENDENCIES", &
776 : description="specifies a list of JOB_IDs on which the current job depends. "// &
777 : "The current job will not be executed before all the dependencies have finished. "// &
778 : "The keyword requires a CAPTAIN_MINION farming run. "// &
779 : "Beyond the default case, some special cases might arise: "// &
780 : "1) circular dependencies will lead to a deadlock. "// &
781 : "2) This keyword is not compatible with CYCLE. "// &
782 : "3) MAX_JOBS_PER_GROUP is ignored (though only a total of MAX_JOBS_PER_GROUP*NGROUPS jobs will be executed) "// &
783 : "4) dependencies on jobs that will not be executed (due to RESTART or MAX_JOBS_PER_GROUP) are ignored. "// &
784 : "Additionally, note that, on some file systems, "// &
785 : "output (restart) files might not be immediately available on all compute nodes, "// &
786 : "potentially resulting in unexpected failures.", &
787 9174 : usage="DEPENDENCIES 13 1 7", type_of_var=integer_t, n_var=-1)
788 9174 : CALL section_add_keyword(sub_section, keyword)
789 9174 : CALL keyword_release(keyword)
790 9174 : CALL section_add_subsection(section, sub_section)
791 9174 : CALL section_release(sub_section)
792 :
793 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
794 : description="Controls the printing of FARMING specific output", &
795 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
796 9174 : CALL section_add_subsection(section, print_key)
797 9174 : CALL section_release(print_key)
798 :
799 : CALL keyword_create(keyword, __LOCATION__, name="DO_RESTART", &
800 : description="Restart a farming job (and should pick up where the previous left off)", &
801 9174 : usage="DO_RESTART", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
802 9174 : CALL section_add_keyword(section, keyword)
803 9174 : CALL keyword_release(keyword)
804 :
805 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_FILE_NAME", &
806 : description="Name of the restart file to use for restarting a FARMING run. If not "// &
807 : "specified the name is determined from PROJECT name.", &
808 9174 : usage="RESTART_FILE_NAME <FILENAME>", type_of_var=lchar_t)
809 9174 : CALL section_add_keyword(section, keyword)
810 9174 : CALL keyword_release(keyword)
811 :
812 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
813 : description="controls the printing of the restart for FARMING.", &
814 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="FARMING")
815 9174 : CALL section_add_subsection(section, print_key)
816 9174 : CALL section_release(print_key)
817 :
818 9174 : END SUBROUTINE create_farming_section
819 :
820 : ! **************************************************************************************************
821 : !> \brief creates the rs_pw_transfer section for use in the test section
822 : !> \param section ...
823 : !> \date 2008-03-09
824 : !> \author Joost VandeVondele
825 : ! **************************************************************************************************
826 9174 : SUBROUTINE create_rs_pw_transfer_section(section)
827 : TYPE(section_type), POINTER :: section
828 :
829 : TYPE(keyword_type), POINTER :: keyword
830 : TYPE(section_type), POINTER :: subsection
831 :
832 9174 : CPASSERT(.NOT. ASSOCIATED(section))
833 : CALL section_create(section, __LOCATION__, name="RS_PW_TRANSFER", &
834 : description="Describes how to benchmark the rs_pw_transfer routines.", &
835 9174 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
836 :
837 9174 : NULLIFY (keyword)
838 : CALL keyword_create(keyword, __LOCATION__, name="GRID", &
839 : description="Specify the number of grid points (not all grid points are allowed)", &
840 : usage="GRID_DIMENSIONS 128 128 128", type_of_var=integer_t, n_var=3, &
841 9174 : default_i_vals=(/128, 128, 128/))
842 9174 : CALL section_add_keyword(section, keyword)
843 9174 : CALL keyword_release(keyword)
844 :
845 : CALL keyword_create(keyword, __LOCATION__, name="HALO_SIZE", &
846 : description="number of grid points of the halo", &
847 9174 : usage="HALO_SIZE 17", default_i_val=17)
848 9174 : CALL section_add_keyword(section, keyword)
849 9174 : CALL keyword_release(keyword)
850 :
851 : CALL keyword_create(keyword, __LOCATION__, name="N_LOOP", &
852 : description="Number of rs_pw_transfers being timed", &
853 9174 : usage="N_LOOP 100", default_i_val=10)
854 9174 : CALL section_add_keyword(section, keyword)
855 9174 : CALL keyword_release(keyword)
856 :
857 : CALL keyword_create(keyword, __LOCATION__, name="RS2PW", &
858 : description="should the direction be rs2pw (pw2rs otherwise)", &
859 9174 : usage="rs2pw TRUE", default_l_val=.TRUE.)
860 9174 : CALL section_add_keyword(section, keyword)
861 9174 : CALL keyword_release(keyword)
862 :
863 9174 : NULLIFY (subsection)
864 9174 : CALL create_rsgrid_section(subsection)
865 9174 : CALL section_add_subsection(section, subsection)
866 9174 : CALL section_release(subsection)
867 :
868 9174 : END SUBROUTINE create_rs_pw_transfer_section
869 :
870 : ! **************************************************************************************************
871 : !> \brief creates the rs_pw_transfer section for use in the test section
872 : !> \param section ...
873 : !> \date 2008-03-09
874 : !> \author Joost VandeVondele
875 : ! **************************************************************************************************
876 9174 : SUBROUTINE create_pw_transfer_section(section)
877 : TYPE(section_type), POINTER :: section
878 :
879 : TYPE(keyword_type), POINTER :: keyword
880 :
881 9174 : CPASSERT(.NOT. ASSOCIATED(section))
882 : CALL section_create(section, __LOCATION__, name="PW_TRANSFER", &
883 : description="Benchmark and test the pw_transfer routines.", &
884 9174 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
885 :
886 9174 : NULLIFY (keyword)
887 : CALL keyword_create(keyword, __LOCATION__, name="GRID", &
888 : description="Specify the number of grid points (not all grid points are allowed)", &
889 : usage="GRID_DIMENSIONS 128 128 128", type_of_var=integer_t, n_var=3, &
890 9174 : default_i_vals=(/128, 128, 128/))
891 9174 : CALL section_add_keyword(section, keyword)
892 9174 : CALL keyword_release(keyword)
893 :
894 : CALL keyword_create(keyword, __LOCATION__, name="N_LOOP", &
895 : description="Number of pw_transfers (backward&forward) being timed", &
896 9174 : usage="N_LOOP 100", default_i_val=100)
897 9174 : CALL section_add_keyword(section, keyword)
898 9174 : CALL keyword_release(keyword)
899 :
900 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID", &
901 : description="What kind of PW_GRID should be employed", &
902 : usage="PW_GRID NS-FULLSPACE", &
903 : enum_c_vals=s2a("SPHERICAL", "NS-FULLSPACE", "NS-HALFSPACE"), &
904 : enum_desc=s2a("- not tested", " tested", " - not tested"), &
905 : enum_i_vals=(/do_pwgrid_spherical, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace/), &
906 9174 : default_i_val=do_pwgrid_ns_fullspace)
907 9174 : CALL section_add_keyword(section, keyword)
908 9174 : CALL keyword_release(keyword)
909 :
910 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID_LAYOUT_ALL", &
911 : description="loop overal all PW_GRID_LAYOUTs that are compatible with a given number of CPUs ", &
912 9174 : usage="PW_GRID_LAYOUT_ALL", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
913 9174 : CALL section_add_keyword(section, keyword)
914 9174 : CALL keyword_release(keyword)
915 :
916 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG", &
917 : description="Do the FFT in debug mode in all cases", &
918 9174 : usage="DEBUG", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
919 9174 : CALL section_add_keyword(section, keyword)
920 9174 : CALL keyword_release(keyword)
921 :
922 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID_LAYOUT", &
923 : description="Expert use only, leave the default... "// &
924 : "Can be used to set the distribution for ray-distributed FFT.", &
925 : usage="PW_GRID_LAYOUT", &
926 : repeats=.FALSE., n_var=2, &
927 9174 : default_i_vals=(/-1, -1/))
928 9174 : CALL section_add_keyword(section, keyword)
929 9174 : CALL keyword_release(keyword)
930 :
931 : CALL keyword_create(keyword, __LOCATION__, name="PW_GRID_BLOCKED", &
932 : description="Expert use only, leave the default... "// &
933 : "Can be used to set the distribution in g-space for the pw grids and their FFT.", &
934 : usage="PW_GRID_BLOCKED FREE", &
935 : enum_c_vals=s2a("FREE", "TRUE", "FALSE"), &
936 : enum_desc=s2a("CP2K will select the optimal value", "blocked", "not blocked"), &
937 : enum_i_vals=(/do_pw_grid_blocked_free, do_pw_grid_blocked_true, do_pw_grid_blocked_false/), &
938 9174 : default_i_val=do_pw_grid_blocked_false)
939 9174 : CALL section_add_keyword(section, keyword)
940 9174 : CALL keyword_release(keyword)
941 :
942 9174 : END SUBROUTINE create_pw_transfer_section
943 :
944 : ! **************************************************************************************************
945 : !> \brief creates the cp_fm_gemm section for use in the test section
946 : !> \param section ...
947 : !> \date 2009-06-15
948 : !> \author Joost VandeVondele
949 : ! **************************************************************************************************
950 9174 : SUBROUTINE create_cp_fm_gemm_section(section)
951 : TYPE(section_type), POINTER :: section
952 :
953 : TYPE(keyword_type), POINTER :: keyword
954 :
955 9174 : CPASSERT(.NOT. ASSOCIATED(section))
956 : CALL section_create(section, __LOCATION__, name="CP_FM_GEMM", &
957 : description="Benchmark and test the cp_fm_gemm routines by multiplying C=A*B ", &
958 9174 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
959 :
960 9174 : NULLIFY (keyword)
961 : CALL keyword_create(keyword, __LOCATION__, name="N_LOOP", &
962 : description="Number of cp_fm_gemm operations being timed (useful for small matrices).", &
963 9174 : usage="N_LOOP 10", default_i_val=10)
964 9174 : CALL section_add_keyword(section, keyword)
965 9174 : CALL keyword_release(keyword)
966 :
967 : CALL keyword_create(keyword, __LOCATION__, name="K", &
968 : description="Dimension 1 of C", &
969 9174 : usage="A 1024", default_i_val=256)
970 9174 : CALL section_add_keyword(section, keyword)
971 9174 : CALL keyword_release(keyword)
972 : CALL keyword_create(keyword, __LOCATION__, name="M", &
973 : description="Inner dimension M ", &
974 9174 : usage="A 1024", default_i_val=256)
975 9174 : CALL section_add_keyword(section, keyword)
976 9174 : CALL keyword_release(keyword)
977 : CALL keyword_create(keyword, __LOCATION__, name="N", &
978 : description="Dimension 2 of C", &
979 9174 : usage="A 1024", default_i_val=256)
980 9174 : CALL section_add_keyword(section, keyword)
981 9174 : CALL keyword_release(keyword)
982 :
983 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCK", &
984 : description="block_size for rows", &
985 9174 : usage="nrow_block 64", default_i_val=32)
986 9174 : CALL section_add_keyword(section, keyword)
987 9174 : CALL keyword_release(keyword)
988 :
989 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCK", &
990 : description="block_size for cols", &
991 9174 : usage="nrow_block 64", default_i_val=32)
992 9174 : CALL section_add_keyword(section, keyword)
993 9174 : CALL keyword_release(keyword)
994 :
995 : CALL keyword_create(keyword, __LOCATION__, name="ROW_MAJOR", &
996 : description="Use a row major blacs grid", &
997 9174 : usage="ROW_MAJOR .FALSE.", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
998 9174 : CALL section_add_keyword(section, keyword)
999 9174 : CALL keyword_release(keyword)
1000 :
1001 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_BLOCKSIZE", &
1002 : description="Forces the blocksize, even if this implies that a few processes might have no data", &
1003 9174 : usage="FORCE_BLOCKSIZE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1004 9174 : CALL section_add_keyword(section, keyword)
1005 9174 : CALL keyword_release(keyword)
1006 :
1007 : CALL keyword_create(keyword, __LOCATION__, name="GRID_2D", &
1008 : description="Explicitly set the blacs 2D processor layout."// &
1009 : " If the product differs from the number of MPI ranks,"// &
1010 : " it is ignored and a default nearly square layout is used.", n_var=2, &
1011 9174 : usage="GRID_2D 64 16 ", default_i_vals=(/1, 1/))
1012 9174 : CALL section_add_keyword(section, keyword)
1013 9174 : CALL keyword_release(keyword)
1014 :
1015 : CALL keyword_create(keyword, __LOCATION__, name="TRANSA", &
1016 : description="Transpose matrix A", &
1017 9174 : usage="TRANSA", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1018 9174 : CALL section_add_keyword(section, keyword)
1019 9174 : CALL keyword_release(keyword)
1020 :
1021 : CALL keyword_create(keyword, __LOCATION__, name="TRANSB", &
1022 : description="Transpose matrix B", &
1023 9174 : usage="TRANSB", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1024 9174 : CALL section_add_keyword(section, keyword)
1025 9174 : CALL keyword_release(keyword)
1026 :
1027 9174 : END SUBROUTINE create_cp_fm_gemm_section
1028 :
1029 : ! **************************************************************************************************
1030 : !> \brief creates the eigensolver section for use in the test section
1031 : !> \param section ...
1032 : !> \date 2010-03-10
1033 : !> \author Joost VandeVondele
1034 : ! **************************************************************************************************
1035 9174 : SUBROUTINE create_eigensolver_section(section)
1036 : TYPE(section_type), POINTER :: section
1037 :
1038 : TYPE(keyword_type), POINTER :: keyword
1039 :
1040 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1041 : CALL section_create(section, __LOCATION__, name="EIGENSOLVER", &
1042 : description="Benchmark and test the eigensolver routines.", &
1043 9174 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1044 :
1045 9174 : NULLIFY (keyword)
1046 : CALL keyword_create(keyword, __LOCATION__, name="N", &
1047 : description="Dimension of the square matrix", &
1048 9174 : usage="N 1024", default_i_val=256)
1049 9174 : CALL section_add_keyword(section, keyword)
1050 9174 : CALL keyword_release(keyword)
1051 :
1052 : CALL keyword_create(keyword, __LOCATION__, name="N_LOOP", &
1053 : description="Number of operations being timed (useful for small matrices).", &
1054 9174 : usage="N_LOOP 10", default_i_val=10)
1055 9174 : CALL section_add_keyword(section, keyword)
1056 9174 : CALL keyword_release(keyword)
1057 :
1058 : CALL keyword_create(keyword, __LOCATION__, name="DIAG_METHOD", &
1059 : description="Diagonalization strategy", &
1060 : usage="DIAG_METHOD syevd", &
1061 : enum_c_vals=s2a("syevd", "syevx"), &
1062 : enum_desc=s2a("(sca)lapacks syevd", "(sca)lapacks syevx"), &
1063 : enum_i_vals=(/do_diag_syevd, do_diag_syevx/), &
1064 9174 : default_i_val=do_diag_syevd)
1065 9174 : CALL section_add_keyword(section, keyword)
1066 9174 : CALL keyword_release(keyword)
1067 :
1068 : CALL keyword_create(keyword, __LOCATION__, name="EIGENVALUES", &
1069 : description="number of eigenvalues to be computed (all=<0) ", &
1070 9174 : usage="EIGENVALUES 13", default_i_val=-1)
1071 9174 : CALL section_add_keyword(section, keyword)
1072 9174 : CALL keyword_release(keyword)
1073 :
1074 : CALL keyword_create(keyword, __LOCATION__, name="INIT_METHOD", &
1075 : description="Initialization approach", &
1076 : usage="INIT_METHOD RANDOM", &
1077 : enum_c_vals=s2a("random", "read"), &
1078 : enum_desc=s2a("use a random initial matrix", "read a matrix from file MATRIX"), &
1079 : enum_i_vals=(/do_mat_random, do_mat_read/), &
1080 9174 : default_i_val=do_mat_random)
1081 9174 : CALL section_add_keyword(section, keyword)
1082 9174 : CALL keyword_release(keyword)
1083 :
1084 9174 : END SUBROUTINE create_eigensolver_section
1085 :
1086 : ! **************************************************************************************************
1087 : !> \brief creates the cp_dbcsr section for use in the test section
1088 : !> \param section ...
1089 : !> \date 2010-02-08
1090 : !> \author Urban Borstnik
1091 : ! **************************************************************************************************
1092 9174 : SUBROUTINE create_cp_dbcsr_section(section)
1093 : TYPE(section_type), POINTER :: section
1094 :
1095 : TYPE(keyword_type), POINTER :: keyword
1096 :
1097 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1098 : CALL section_create(section, __LOCATION__, name="CP_DBCSR", &
1099 : description="Benchmark and test the cp_dbcsr routines", &
1100 9174 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1101 :
1102 9174 : NULLIFY (keyword)
1103 : CALL keyword_create(keyword, __LOCATION__, name="N_LOOP", &
1104 : description="Number of operations being timed (useful for small matrices).", &
1105 9174 : usage="N_LOOP 10", default_i_val=10)
1106 9174 : CALL section_add_keyword(section, keyword)
1107 9174 : CALL keyword_release(keyword)
1108 :
1109 : CALL keyword_create(keyword, __LOCATION__, name="DATA_TYPE", &
1110 : description="Data type of the matrices", &
1111 : usage="DATA_TYPE real_8", &
1112 : default_i_val=dbcsr_type_real_8, &
1113 : enum_c_vals=s2a("real_8", "complex_8"), &
1114 : enum_i_vals=(/dbcsr_type_real_8, dbcsr_type_complex_8/), &
1115 : enum_desc=s2a( &
1116 : "Real (Double Precision)", &
1117 9174 : "Complex (Double Precision)"))
1118 9174 : CALL section_add_keyword(section, keyword)
1119 9174 : CALL keyword_release(keyword)
1120 :
1121 : CALL keyword_create(keyword, __LOCATION__, name="TEST_TYPE", &
1122 : description="Which part of DBCSR is tested", &
1123 : usage="TEST_TYPE MM", &
1124 : default_i_val=dbcsr_test_mm, &
1125 : enum_c_vals=s2a("MM", "Binary_IO"), &
1126 : enum_i_vals=(/dbcsr_test_mm, dbcsr_test_binary_io/), &
1127 : enum_desc=s2a( &
1128 : "Run matrix multiplications", &
1129 9174 : "Run binary IO checks"))
1130 9174 : CALL section_add_keyword(section, keyword)
1131 9174 : CALL keyword_release(keyword)
1132 :
1133 : CALL keyword_create(keyword, __LOCATION__, name="M", &
1134 : description="Dimension 1 of C", &
1135 9174 : usage="A 1024", default_i_val=256)
1136 9174 : CALL section_add_keyword(section, keyword)
1137 9174 : CALL keyword_release(keyword)
1138 : CALL keyword_create(keyword, __LOCATION__, name="N", &
1139 : description="Dimension 2 of C", &
1140 9174 : usage="A 1024", default_i_val=256)
1141 9174 : CALL section_add_keyword(section, keyword)
1142 9174 : CALL keyword_release(keyword)
1143 : CALL keyword_create(keyword, __LOCATION__, name="K", &
1144 : description="Inner dimension M ", &
1145 9174 : usage="A 1024", default_i_val=256)
1146 9174 : CALL section_add_keyword(section, keyword)
1147 9174 : CALL keyword_release(keyword)
1148 :
1149 : CALL keyword_create(keyword, __LOCATION__, name="TRANSA", &
1150 : description="Transpose matrix A", &
1151 9174 : usage="TRANSA", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1152 9174 : CALL section_add_keyword(section, keyword)
1153 9174 : CALL keyword_release(keyword)
1154 :
1155 : CALL keyword_create(keyword, __LOCATION__, name="TRANSB", &
1156 : description="Transpose matrix B", &
1157 9174 : usage="TRANSB", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1158 9174 : CALL section_add_keyword(section, keyword)
1159 9174 : CALL keyword_release(keyword)
1160 :
1161 : CALL keyword_create(keyword, __LOCATION__, name="BS_M", &
1162 : description="Row block sizes of C", n_var=-1, &
1163 9174 : usage="BS_M 1 13 2 5", default_i_vals=(/1, 13, 2, 15/))
1164 9174 : CALL section_add_keyword(section, keyword)
1165 9174 : CALL keyword_release(keyword)
1166 :
1167 : CALL keyword_create(keyword, __LOCATION__, name="BS_N", &
1168 : description="Column block sizes of C", n_var=-1, &
1169 9174 : usage="BS_N 1 13 2 5", default_i_vals=(/1, 13, 2, 15/))
1170 9174 : CALL section_add_keyword(section, keyword)
1171 9174 : CALL keyword_release(keyword)
1172 :
1173 : CALL keyword_create(keyword, __LOCATION__, name="BS_K", &
1174 : description="Block sizes of inner dimension", n_var=-1, &
1175 9174 : usage="BS_K 1 13 2 5", default_i_vals=(/1, 13, 2, 15/))
1176 9174 : CALL section_add_keyword(section, keyword)
1177 9174 : CALL keyword_release(keyword)
1178 :
1179 : CALL keyword_create(keyword, __LOCATION__, name="ATYPE", &
1180 : description="Matrix A type", &
1181 9174 : usage="ATYPE N", default_c_val='N')
1182 9174 : CALL section_add_keyword(section, keyword)
1183 9174 : CALL keyword_release(keyword)
1184 : CALL keyword_create(keyword, __LOCATION__, name="BTYPE", &
1185 : description="Matrix B type", &
1186 9174 : usage="BTYPE N", default_c_val='N')
1187 9174 : CALL section_add_keyword(section, keyword)
1188 9174 : CALL keyword_release(keyword)
1189 : CALL keyword_create(keyword, __LOCATION__, name="CTYPE", &
1190 : description="Matrix C type", &
1191 9174 : usage="CTYPE N", default_c_val='N')
1192 9174 : CALL section_add_keyword(section, keyword)
1193 9174 : CALL keyword_release(keyword)
1194 :
1195 : CALL keyword_create(keyword, __LOCATION__, name="NPROC", &
1196 : description="Number of processors to test", n_var=-1, &
1197 9174 : usage="NPROC 128 16 1", default_i_vals=(/0/))
1198 9174 : CALL section_add_keyword(section, keyword)
1199 9174 : CALL keyword_release(keyword)
1200 :
1201 : CALL keyword_create(keyword, __LOCATION__, name="KEEPSPARSE", &
1202 : description="Keep product sparse", &
1203 9174 : usage="KEEPSPARSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1204 9174 : CALL section_add_keyword(section, keyword)
1205 9174 : CALL keyword_release(keyword)
1206 :
1207 : CALL keyword_create(keyword, __LOCATION__, name="ASPARSITY", &
1208 : description="Sparsity of A matrix", &
1209 9174 : usage="ASPARSITY 70", default_r_val=0.0_dp)
1210 9174 : CALL section_add_keyword(section, keyword)
1211 9174 : CALL keyword_release(keyword)
1212 :
1213 : CALL keyword_create(keyword, __LOCATION__, name="BSPARSITY", &
1214 : description="Sparsity of B matrix", &
1215 9174 : usage="ASPARSITY 80", default_r_val=0.0_dp)
1216 9174 : CALL section_add_keyword(section, keyword)
1217 9174 : CALL keyword_release(keyword)
1218 :
1219 : CALL keyword_create(keyword, __LOCATION__, name="CSPARSITY", &
1220 : description="Sparsity of C matrix", &
1221 9174 : usage="ASPARSITY 90", default_r_val=0.0_dp)
1222 9174 : CALL section_add_keyword(section, keyword)
1223 9174 : CALL keyword_release(keyword)
1224 :
1225 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
1226 : description="Multiplication factor", &
1227 9174 : usage="ALPHA 2.0", default_r_val=1.0_dp)
1228 9174 : CALL section_add_keyword(section, keyword)
1229 9174 : CALL keyword_release(keyword)
1230 :
1231 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
1232 : description="Product premultiplication factor", &
1233 9174 : usage="BETA 1.0", default_r_val=0.0_dp)
1234 9174 : CALL section_add_keyword(section, keyword)
1235 9174 : CALL keyword_release(keyword)
1236 :
1237 : CALL keyword_create(keyword, __LOCATION__, name="FILTER_EPS", &
1238 : description="Threshold for on-the-fly and final filtering.", &
1239 9174 : usage="FILTER_EPS 1.0", default_r_val=-1.0_dp)
1240 9174 : CALL section_add_keyword(section, keyword)
1241 9174 : CALL keyword_release(keyword)
1242 :
1243 : CALL keyword_create(keyword, __LOCATION__, name="ALWAYS_CHECKSUM", &
1244 : description="perform a checksum after each multiplication", &
1245 9174 : usage="ALWAYS_CHECKSUM", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1246 9174 : CALL section_add_keyword(section, keyword)
1247 9174 : CALL keyword_release(keyword)
1248 :
1249 9174 : END SUBROUTINE create_cp_dbcsr_section
1250 :
1251 : ! **************************************************************************************************
1252 : !> \brief Creates the DBM section for use in the test section.
1253 : !> \param section ...
1254 : !> \author Ole Schuett
1255 : ! **************************************************************************************************
1256 9174 : SUBROUTINE create_dbm_section(section)
1257 : TYPE(section_type), POINTER :: section
1258 :
1259 : TYPE(keyword_type), POINTER :: keyword
1260 :
1261 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1262 : CALL section_create(section, __LOCATION__, name="DBM", &
1263 : description="Benchmark and test the dbm routines", &
1264 9174 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1265 :
1266 9174 : NULLIFY (keyword)
1267 : CALL keyword_create(keyword, __LOCATION__, name="N_LOOP", &
1268 : description="Number of operations being timed (useful for small matrices).", &
1269 9174 : usage="N_LOOP 10", default_i_val=10)
1270 9174 : CALL section_add_keyword(section, keyword)
1271 9174 : CALL keyword_release(keyword)
1272 :
1273 : CALL keyword_create(keyword, __LOCATION__, name="M", &
1274 : description="Dimension 1 of C", &
1275 9174 : usage="A 1024", default_i_val=256)
1276 9174 : CALL section_add_keyword(section, keyword)
1277 9174 : CALL keyword_release(keyword)
1278 : CALL keyword_create(keyword, __LOCATION__, name="N", &
1279 : description="Dimension 2 of C", &
1280 9174 : usage="A 1024", default_i_val=256)
1281 9174 : CALL section_add_keyword(section, keyword)
1282 9174 : CALL keyword_release(keyword)
1283 : CALL keyword_create(keyword, __LOCATION__, name="K", &
1284 : description="Inner dimension M ", &
1285 9174 : usage="A 1024", default_i_val=256)
1286 9174 : CALL section_add_keyword(section, keyword)
1287 9174 : CALL keyword_release(keyword)
1288 :
1289 : CALL keyword_create(keyword, __LOCATION__, name="TRANSA", &
1290 : description="Transpose matrix A", &
1291 9174 : usage="TRANSA", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1292 9174 : CALL section_add_keyword(section, keyword)
1293 9174 : CALL keyword_release(keyword)
1294 :
1295 : CALL keyword_create(keyword, __LOCATION__, name="TRANSB", &
1296 : description="Transpose matrix B", &
1297 9174 : usage="TRANSB", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1298 9174 : CALL section_add_keyword(section, keyword)
1299 9174 : CALL keyword_release(keyword)
1300 :
1301 : CALL keyword_create(keyword, __LOCATION__, name="BS_M", &
1302 : description="Row block sizes of C", n_var=-1, &
1303 9174 : usage="BS_M 1 13 2 5", default_i_vals=(/1, 13, 2, 15/))
1304 9174 : CALL section_add_keyword(section, keyword)
1305 9174 : CALL keyword_release(keyword)
1306 :
1307 : CALL keyword_create(keyword, __LOCATION__, name="BS_N", &
1308 : description="Column block sizes of C", n_var=-1, &
1309 9174 : usage="BS_N 1 13 2 5", default_i_vals=(/1, 13, 2, 15/))
1310 9174 : CALL section_add_keyword(section, keyword)
1311 9174 : CALL keyword_release(keyword)
1312 :
1313 : CALL keyword_create(keyword, __LOCATION__, name="BS_K", &
1314 : description="Block sizes of inner dimension", n_var=-1, &
1315 9174 : usage="BS_K 1 13 2 5", default_i_vals=(/1, 13, 2, 15/))
1316 9174 : CALL section_add_keyword(section, keyword)
1317 9174 : CALL keyword_release(keyword)
1318 :
1319 : CALL keyword_create(keyword, __LOCATION__, name="KEEPSPARSE", &
1320 : description="Keep product sparse", &
1321 9174 : usage="KEEPSPARSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1322 9174 : CALL section_add_keyword(section, keyword)
1323 9174 : CALL keyword_release(keyword)
1324 :
1325 : CALL keyword_create(keyword, __LOCATION__, name="ASPARSITY", &
1326 : description="Sparsity of A matrix", &
1327 9174 : usage="ASPARSITY 70", default_r_val=0.0_dp)
1328 9174 : CALL section_add_keyword(section, keyword)
1329 9174 : CALL keyword_release(keyword)
1330 :
1331 : CALL keyword_create(keyword, __LOCATION__, name="BSPARSITY", &
1332 : description="Sparsity of B matrix", &
1333 9174 : usage="ASPARSITY 80", default_r_val=0.0_dp)
1334 9174 : CALL section_add_keyword(section, keyword)
1335 9174 : CALL keyword_release(keyword)
1336 :
1337 : CALL keyword_create(keyword, __LOCATION__, name="CSPARSITY", &
1338 : description="Sparsity of C matrix", &
1339 9174 : usage="ASPARSITY 90", default_r_val=0.0_dp)
1340 9174 : CALL section_add_keyword(section, keyword)
1341 9174 : CALL keyword_release(keyword)
1342 :
1343 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
1344 : description="Multiplication factor", &
1345 9174 : usage="ALPHA 2.0", default_r_val=1.0_dp)
1346 9174 : CALL section_add_keyword(section, keyword)
1347 9174 : CALL keyword_release(keyword)
1348 :
1349 : CALL keyword_create(keyword, __LOCATION__, name="BETA", &
1350 : description="Product premultiplication factor", &
1351 9174 : usage="BETA 1.0", default_r_val=0.0_dp)
1352 9174 : CALL section_add_keyword(section, keyword)
1353 9174 : CALL keyword_release(keyword)
1354 :
1355 : CALL keyword_create(keyword, __LOCATION__, name="FILTER_EPS", &
1356 : description="Threshold for on-the-fly and final filtering.", &
1357 9174 : usage="FILTER_EPS 1.0", default_r_val=-1.0_dp)
1358 9174 : CALL section_add_keyword(section, keyword)
1359 9174 : CALL keyword_release(keyword)
1360 :
1361 : CALL keyword_create(keyword, __LOCATION__, name="ALWAYS_CHECKSUM", &
1362 : description="perform a checksum after each multiplication", &
1363 9174 : usage="ALWAYS_CHECKSUM", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1364 9174 : CALL section_add_keyword(section, keyword)
1365 9174 : CALL keyword_release(keyword)
1366 :
1367 9174 : END SUBROUTINE create_dbm_section
1368 : END MODULE input_cp2k
|
